Applications of the virtual charge model to the electronic structures and spectra of benzaldehyde and acetophenone

Kadum, Shihab A.; Baker, Nabeel A.; Al-Edanee, Tarik E.

doi:10.1007/bf00809656

Cited by 1 publication

(1 citation statement)

References 22 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Cyclohexane, which is likewise nonpolar and has a dielectric constant of 2.01 at 20°C, was also very similar to supercritical CO 2 in its solvent properties. Kadum et al used the virtual charge model (Tapia model) and self‐consistent field molecular orbital theory (SCF‐MO) to explore the effects of nonpolar and polar solvents on the n → π* and π → π* transitions of benzaldehyde and acetophenone. These researchers found that the n → π* transitions of both compounds shifted the shorter wavelengths with increasing solvent dielectric constant, while the π → π* transitions shifted to longer wavelengths with increasing solvent dielectric constant.…”

Section: Resultsmentioning

confidence: 99%

The role of diode array ultraviolet detection for the identification of synthetic cathinones

Rowe

Marginean

Carnes

et al. 2017

Drug Testing and Analysis

View full text Add to dashboard Cite

The utility of diode array ultraviolet (UV) detection for aiding in the identification of synthetic cathinones, including different sub-classes and positional isomers is presented. For 35 synthetic cathinones, unique UV spectra are obtained for seven sub-classes, including mostly beta ketones, where position and type of substitution on benzene rings give rise to differences in UV maxima and relative intensity of the spectral bands. This aspect is key to distinguishing positional isomers that contain differences in R substitution (mono and di) around the benzene ring, which provides complementary information to electron ionization mass spectrometry, where the latter technique cannot distinguish between these types of positional isomers. In addition, it is possible to ascertain the substitution position based on the UV spectra. For ten sets of positional isomers, it was possible to distinguish most of the positional isomers within a set. For ultra-high performance supercritical fluid chromatography (UHPSFC) versus reversed phase ultra-high performance liquid chromatography (UHPLC), there was at least a 10 nm blue shift in UV maximum (shift to shorter wavelengths). This highlights the importance of taking in account the effect of mobile phase on the UV maximum when performing method development in UHPSFC. Copyright © 2017 John Wiley & Sons, Ltd.

show abstract

Section: Resultsmentioning

confidence: 99%